2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 417510
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: n1c(scc1CNC(=O)CC1c2c(CC1)cccc2)c1ncccn1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H18N4OS/c24-17(10-14-7-6-13-4-1-2-5-16(13)14)22-11-15-12-25-19(23-15)18-20-8-3-9-21-18/h1-5,8-9,12,14H,6-7,10-11H2,(H,22,24)
• InChIKey: RTKJBTKPFBPRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.9747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1088676
• LogD (pH = 7.4): 3.1088676
• Log P: 3.1088676
• 摩尔折射率: 117.8127 cm^3
• 极化性: 36.99157 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.7
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5